3-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 774798
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C(=O)c1[nH]nc3c1CCCC3)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1[nH]nc2c1CCCC2)CCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C27H32N6O3/c34-26(24-20-8-4-5-9-22(20)28-29-24)32-12-11-23-21(18-32)25(27(35)31-14-16-36-17-15-31)30-33(23)13-10-19-6-2-1-3-7-19/h1-3,6-7H,4-5,8-18H2,(H,28,29)
• InChIKey: FVJSAYILHUWFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-5-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.313138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.183489
• LogD (pH = 7.4): 2.1835384
• Log P: 2.1835916
• 摩尔折射率: 149.3085 cm^3
• 极化性: 50.976517 Å^3
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -6.39
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5